7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine

C28H22F4N6 — CID 156537400

IUPAC7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESNc1cc2c(cc1F)c(N1CCCc3c(-c4ccc(C5(C(F)(F)F)CC5)cc4)cccc31)nc1nncn12
InChIInChI=1S/C28H22F4N6/c29-21-13-20-24(14-22(21)33)38-15-34-36-26(38)35-25(20)37-12-2-4-19-18(3-1-5-23(19)37)16-6-8-17(9-7-16)27(10-11-27)28(30,31)32/h1,3,5-9,13-15H,2,4,10-12,33H2
InChIKeyUBUKEFWIUKNAPK-UHFFFAOYSA-N
MW518.52 g/mol
LogP6.34
Rot. Bonds3

About 7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine

7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (PubChem CID 156537400) has the molecular formula C28H22F4N6 and a molecular weight of 518.52 g/mol. Its IUPAC name is 7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.

Molecular Properties

Compound Name7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
PubChem CID156537400
Molecular FormulaC28H22F4N6
Molecular Weight518.52 g/mol
Exact Mass518.18
IUPAC Name7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESNc1cc2c(cc1F)c(N1CCCc3c(-c4ccc(C5(C(F)(F)F)CC5)cc4)cccc31)nc1nncn12
InChIInChI=1S/C28H22F4N6/c29-21-13-20-24(14-22(21)33)38-15-34-36-26(38)35-25(20)37-12-2-4-19-18(3-1-5-23(19)37)16-6-8-17(9-7-16)27(10-11-27)28(30,31)32/h1,3,5-9,13-15H,2,4,10-12,33H2
InChIKeyUBUKEFWIUKNAPK-UHFFFAOYSA-N
XLogP6.34
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The IUPAC name of 7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (CID 156537400) is 7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.
What is the SMILES notation for 7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The canonical SMILES for 7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is Nc1cc2c(cc1F)c(N1CCCc3c(-c4ccc(C5(C(F)(F)F)CC5)cc4)cccc31)nc1nncn12.
What is the InChIKey of 7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The InChIKey is UBUKEFWIUKNAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6/c29-21-13-20-24(14-22(21)33)38-15-34-36-26(38)35-25(20)37-12-2-4-19-18(3-1-5-23(19)37)16-6-8-17(9-7-16)27(10-11-27)28(30,31)32/h1,3,5-9,13-15H,2,4,10-12,33H2.
What are the key properties of 7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine has a molecular weight of 518.52 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is sourced from PubChem (CID 156537400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).